69761274 -OEChem-04192403423D 58 60 0 1 0 0 0 0 0999 V2000 0.2107 3.5541 0.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 2.1774 -0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 0.9728 1.6005 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 -2.0928 0.2086 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5166 -2.9757 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -2.2984 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4021 -0.6276 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 -2.9214 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 -3.7968 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 0.0158 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7749 0.0722 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 -1.5423 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 2.0586 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 1.3588 -1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 1.4152 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 3.4946 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 -3.7245 -1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 3.7179 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 3.1559 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 1.4411 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 0.4873 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -0.2309 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 0.0478 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 1.6437 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 -1.2032 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1059 -0.6657 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 -1.9019 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 -1.6323 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 -2.4539 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 -4.0166 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 -2.6849 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0117 -3.3676 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3447 -2.0023 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 -3.2550 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 -1.8922 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 -4.8382 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -3.4741 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1814 -0.5163 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5393 -0.4089 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5406 -1.8017 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7965 -1.8023 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9378 -0.4588 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 1.8482 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 1.9474 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 3.9772 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 4.0165 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -2.6993 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 -4.3561 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -4.0702 -2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 4.7921 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 3.2788 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 1.9475 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 0.2968 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 2.3574 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -1.4224 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4109 -0.4734 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9698 -2.6527 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6219 -2.1727 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 2 52 1 0 0 0 0 3 23 1 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 15 2 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 69761274 > 1 > 1 163 56 139 211 193 67 209 11 123 75 189 51 178 157 61 18 198 35 143 196 107 37 121 12 146 74 3 197 199 165 90 177 185 124 148 88 144 145 100 183 4 168 33 30 136 182 60 93 70 192 140 214 8 208 91 173 104 154 127 206 169 15 77 45 108 7 48 181 207 59 36 112 109 40 101 125 113 99 5 188 25 142 39 79 200 103 153 151 155 156 2 205 94 80 171 87 69 89 10 117 132 194 23 92 141 179 14 126 105 147 9 28 162 66 22 129 95 58 20 201 73 170 26 159 167 110 54 31 176 164 122 180 187 152 50 174 131 55 42 186 97 120 212 47 52 150 82 49 19 203 204 106 34 44 133 114 21 24 46 172 63 175 116 65 96 62 102 71 195 57 98 138 190 43 134 135 119 85 6 41 118 166 72 38 202 115 64 17 13 81 210 16 32 68 161 158 76 83 137 29 184 130 27 84 53 111 128 191 149 160 213 78 86 > 32 1 -0.57 10 -0.15 11 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.14 18 0.06 19 0.57 2 -0.55 20 0.12 21 -0.15 23 0.31 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.62 38 0.15 39 0.15 4 0.14 43 0.15 44 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 7 -0.14 > 10 > 9 1 1 acceptor 1 12 hydrophobe 1 17 hydrophobe 1 2 donor 1 3 acceptor 5 4 5 6 8 9 hydrophobe 6 22 23 25 26 27 28 rings 6 3 20 21 22 23 24 rings 6 7 10 11 13 14 15 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 042878FA00000001 > 67.1475 > 45.703 > 10928967 22 18261119602976616019 11135609 12 18335980964761335800 12107183 9 18267042699050832993 12422481 6 18267042681528338723 12633257 1 18200042883500325111 12712778 12 18263627512301688378 12990986 174 18408039606839595672 13122387 1 18410575088995138559 13402501 40 18341613672456550126 14117953 113 18411705383439762143 14251757 5 18337403690369376830 14279260 333 17895183360969220754 14725015 67 18408881845763431435 14866123 147 18337677413199552593 15927050 60 17764861404303020525 16067689 391 16838832885720906806 17627616 140 17831576475008745930 20531524 4 18124895472757350534 20764821 26 18339094760078984023 20775530 9 18264492964996238021 238918 7 18200870657032616126 3027735 51 18196081141289678933 3383291 50 18410285883942191931 373842 8 18119519947229209411 44062 13 18114176428582270093 508706 21 18266463109302272070 56633871 153 18268433602239342579 59755656 215 18265046938562722351 602551 16 18338229346360996536 613672 6 18191845994092403609 > 560.4 12.04 5.33 1.48 7.09 0.51 0.08 -7.92 3.43 -3.24 -1.24 0.2 -0.18 1.87 > 1182.081 > 313.9 > 2 5 10 $$$$